化学学报 ›› 2022, Vol. 80 ›› Issue (5): 614-624.DOI: 10.6023/A22010031 上一篇 下一篇
研究论文
王诗慧, 薛小雨, 程敏, 陈少臣, 刘冲, 周利, 毕可鑫, 吉旭*()
投稿日期:
2022-01-16
发布日期:
2022-05-31
通讯作者:
吉旭
基金资助:
Shihui Wang, Xiaoyu Xue, Min Cheng, Shaochen Chen, Chong Liu, Li Zhou, Kexin Bi, Xu Ji()
Received:
2022-01-16
Published:
2022-05-31
Contact:
Xu Ji
Supported by:
文章分享
在减少CO2排放、实现碳中和的背景下, 金属有机框架(MOFs)在清洁能源领域展现出广阔应用前景. 提出一种机器学习和分子模拟协同的分层筛选策略, 快速、准确地从134185个假设MOFs中识别出具有最佳CH4/H2分离性能的吸附剂. 首先, 根据MOFs的结构性质, 筛掉孔径或体积比表面积不恰当的吸附剂, 初筛后MOFs的数量减至62278个. 接下来, 抽取10% MOFs将结构和化学混合描述符作为特征, 利用随机森林分别构建变压吸附和真空变压吸附过程中其对CH4的吸附剂性能得分(APS)预测模型. 相比于其他模型构建策略, 基于本策略构建的模型具有最优预测准确性, 可用于余下MOFs的性能预测. 随后根据APS预测值排序, 筛选出Top 1000的MOFs并利用分子模拟修正预测结果, 进一步确定了10个最佳MOFs. 最后, 对描述符的重要性进行解释, 揭示了实现模型在不同操作场景下的迁移具有潜力, 为未来开发适用于多操作场景下的高性能MOFs筛选方法提供了一条高效的研究路径和方法.
王诗慧, 薛小雨, 程敏, 陈少臣, 刘冲, 周利, 毕可鑫, 吉旭. 机器学习与分子模拟协同的CH4/H2分离金属有机框架高通量计算筛选[J]. 化学学报, 2022, 80(5): 614-624.
Shihui Wang, Xiaoyu Xue, Min Cheng, Shaochen Chen, Chong Liu, Li Zhou, Kexin Bi, Xu Ji. High-Throughput Computational Screening of Metal-Organic Frameworks for CH4/H2 Separation by Synergizing Machine Learning and Molecular Simulation[J]. Acta Chimica Sinica, 2022, 80(5): 614-624.
Category | Descriptor | Unit |
---|---|---|
Structural Descriptor | largest cavity diameter (LCD) | nm |
pore limiting diameter (PLD) | nm | |
gravimetric surface area (GSA) | m2/g | |
volumetric surface area (VSA) | m2/cm3 | |
crystal density (Density) | g/cm3 | |
helium void fraction (HVF) | — | |
Chemical Descriptor | no. of H atoms (Num H) | — |
no. of C atoms (Num C) | — | |
no. of N atoms (Num N) | — | |
no. of O atoms (Num O) | — | |
total degree of unsaturation (TDU) | [(no. of C atoms×2) + 2- no. of H atoms]/2 | |
metallic percentage (MP) | (no. of metal atoms/ no. of C atoms)×100 | |
electronegative to total ratio (ET ratio) | (no. of electronegative atoms)/ (no. of atoms) | |
weighted electronegativity per atom (WEA) | (sum of weighted a electronegative atoms)/ (no. of atoms) | |
Henry’s coefficient of methane (HC methane) | mol•kg–1•Pa–1 | |
Henry’s coefficient of hydrogen (HC hydrogen) | mol•kg–1•Pa–1 |
Category | Descriptor | Unit |
---|---|---|
Structural Descriptor | largest cavity diameter (LCD) | nm |
pore limiting diameter (PLD) | nm | |
gravimetric surface area (GSA) | m2/g | |
volumetric surface area (VSA) | m2/cm3 | |
crystal density (Density) | g/cm3 | |
helium void fraction (HVF) | — | |
Chemical Descriptor | no. of H atoms (Num H) | — |
no. of C atoms (Num C) | — | |
no. of N atoms (Num N) | — | |
no. of O atoms (Num O) | — | |
total degree of unsaturation (TDU) | [(no. of C atoms×2) + 2- no. of H atoms]/2 | |
metallic percentage (MP) | (no. of metal atoms/ no. of C atoms)×100 | |
electronegative to total ratio (ET ratio) | (no. of electronegative atoms)/ (no. of atoms) | |
weighted electronegativity per atom (WEA) | (sum of weighted a electronegative atoms)/ (no. of atoms) | |
Henry’s coefficient of methane (HC methane) | mol•kg–1•Pa–1 | |
Henry’s coefficient of hydrogen (HC hydrogen) | mol•kg–1•Pa–1 |
VSA | PSA | ||||||
---|---|---|---|---|---|---|---|
Combinationa | Validation set R2 | Test set R2 | Test set RMSE | Validation set R2 | Test set R2 | Test set RMSE | |
RF+CD | 0.879 | 0.910 | 16.658 | 0.814 | 0.842 | 25.481 | |
RF+SD | 0.423 | 0.441 | 57.967 | 0.498 | 0.527 | 48.229 | |
RF+SC | 0.935 | 0.937 | 13.386 | 0.896 | 0.907 | 20.345 | |
RF+SC (未初筛) | 0.833 | 0.707 | 46.124 | 0.868 | 0.869 | 22.041 | |
SVM+SC | 0.816 | 0.802 | 28.446 | 0.827 | 0.808 | 29.383 | |
KNN+SC | 0.721 | 0.759 | 31.306 | 0.754 | 0.759 | 32.907 | |
DT+SC | 0.891 | 0.929 | 16.946 | 0.808 | 0.834 | 27.297 | |
ANN+SC | 0.816 | 0.819 | 25.225 | 0.880 | 0.823 | 28.207 |
VSA | PSA | ||||||
---|---|---|---|---|---|---|---|
Combinationa | Validation set R2 | Test set R2 | Test set RMSE | Validation set R2 | Test set R2 | Test set RMSE | |
RF+CD | 0.879 | 0.910 | 16.658 | 0.814 | 0.842 | 25.481 | |
RF+SD | 0.423 | 0.441 | 57.967 | 0.498 | 0.527 | 48.229 | |
RF+SC | 0.935 | 0.937 | 13.386 | 0.896 | 0.907 | 20.345 | |
RF+SC (未初筛) | 0.833 | 0.707 | 46.124 | 0.868 | 0.869 | 22.041 | |
SVM+SC | 0.816 | 0.802 | 28.446 | 0.827 | 0.808 | 29.383 | |
KNN+SC | 0.721 | 0.759 | 31.306 | 0.754 | 0.759 | 32.907 | |
DT+SC | 0.891 | 0.929 | 16.946 | 0.808 | 0.834 | 27.297 | |
ANN+SC | 0.816 | 0.819 | 25.225 | 0.880 | 0.823 | 28.207 |
VSA | PSA | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
MOF ID | SCH4/H2 | ΔNCH4/(mol•kg–1) | APS/(mol•kg–1) | R% | MOF ID | SCH4/H2 | ΔNCH4/(mol•kg–1) | APS/(mol•kg–1) | R% | |
hMOF-5073958 | 194.7 | 3.49 | 679.3 | 81.87 | hMOF-5074069 | 47.5 | 6.65 | 315.8 | 80.25 | |
hMOF-5079271 | 187.0 | 3.60 | 673.9 | 82.45 | hMOF-27591 | 43.8 | 6.96 | 305.0 | 80.85 | |
hMOF-36375 | 203.0 | 3.28 | 666.6 | 82.06 | hMOF-27683 | 40.9 | 7.38 | 301.5 | 82.05 | |
hMOF-5055186 | 172.2 | 3.80 | 654.3 | 81.62 | hMOF-5056488 | 40.9 | 7.23 | 295.7 | 81.01 | |
hMOF-26377 | 210.8 | 3.07 | 647.7 | 80.25 | hMOF-5071338 | 44.0 | 6.69 | 294.9 | 80.58 | |
hMOF-5073994 | 197.4 | 3.23 | 637.8 | 82.59 | hMOF-5046827 | 44.6 | 6.60 | 294.1 | 81.11 | |
hMOF-25357 | 214.9 | 2.94 | 630.8 | 82.00 | hMOF-29743 | 40.3 | 7.09 | 285.5 | 82.45 | |
hMOF-5056768 | 164.9 | 3.71 | 611.0 | 81.51 | hMOF-5071184 | 46.7 | 6.00 | 280.3 | 80.11 | |
hMOF-5081782 | 179.1 | 3.37 | 604.6 | 83.54 | hMOF-32836 | 36.1 | 7.61 | 274.9 | 83.83 | |
hMOF-26209 | 212.0 | 2.83 | 599.8 | 81.82 | hMOF-29330 | 42.6 | 6.31 | 268.4 | 80.01 |
VSA | PSA | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
MOF ID | SCH4/H2 | ΔNCH4/(mol•kg–1) | APS/(mol•kg–1) | R% | MOF ID | SCH4/H2 | ΔNCH4/(mol•kg–1) | APS/(mol•kg–1) | R% | |
hMOF-5073958 | 194.7 | 3.49 | 679.3 | 81.87 | hMOF-5074069 | 47.5 | 6.65 | 315.8 | 80.25 | |
hMOF-5079271 | 187.0 | 3.60 | 673.9 | 82.45 | hMOF-27591 | 43.8 | 6.96 | 305.0 | 80.85 | |
hMOF-36375 | 203.0 | 3.28 | 666.6 | 82.06 | hMOF-27683 | 40.9 | 7.38 | 301.5 | 82.05 | |
hMOF-5055186 | 172.2 | 3.80 | 654.3 | 81.62 | hMOF-5056488 | 40.9 | 7.23 | 295.7 | 81.01 | |
hMOF-26377 | 210.8 | 3.07 | 647.7 | 80.25 | hMOF-5071338 | 44.0 | 6.69 | 294.9 | 80.58 | |
hMOF-5073994 | 197.4 | 3.23 | 637.8 | 82.59 | hMOF-5046827 | 44.6 | 6.60 | 294.1 | 81.11 | |
hMOF-25357 | 214.9 | 2.94 | 630.8 | 82.00 | hMOF-29743 | 40.3 | 7.09 | 285.5 | 82.45 | |
hMOF-5056768 | 164.9 | 3.71 | 611.0 | 81.51 | hMOF-5071184 | 46.7 | 6.00 | 280.3 | 80.11 | |
hMOF-5081782 | 179.1 | 3.37 | 604.6 | 83.54 | hMOF-32836 | 36.1 | 7.61 | 274.9 | 83.83 | |
hMOF-26209 | 212.0 | 2.83 | 599.8 | 81.82 | hMOF-29330 | 42.6 | 6.31 | 268.4 | 80.01 |
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